• Formula : BPO4
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.4605
    b = 4.4605
    c = 9.9
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 7.469 eV
    Direct Gap = 7.603 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of alpha-quartz homeotypes boron phosphate and boron arsenate: structure - property relationships,
    Zeitschrift fuer Kristallographie (149,1979-) 219, 32 (2004)

Band structure with spin-orbit coupling